1-[[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]methyl]cyclopropane-1-carbonitrile

C15H18N2O2 — CID 115242583

IUPAC1-[[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]methyl]cyclopropane-1-carbonitrile
SMILESCN(CCc1ccc2c(c1)OCO2)CC1(C#N)CC1
InChIInChI=1S/C15H18N2O2/c1-17(10-15(9-16)5-6-15)7-4-12-2-3-13-14(8-12)19-11-18-13/h2-3,8H,4-7,10-11H2,1H3
InChIKeyXSDAARHZWHSAIM-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.19
Rot. Bonds5

About 1-[[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]methyl]cyclopropane-1-carbonitrile

1-[[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]methyl]cyclopropane-1-carbonitrile (PubChem CID 115242583) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-[[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]methyl]cyclopropane-1-carbonitrile
PubChem CID115242583
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name1-[[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]methyl]cyclopropane-1-carbonitrile
SMILESCN(CCc1ccc2c(c1)OCO2)CC1(C#N)CC1
InChIInChI=1S/C15H18N2O2/c1-17(10-15(9-16)5-6-15)7-4-12-2-3-13-14(8-12)19-11-18-13/h2-3,8H,4-7,10-11H2,1H3
InChIKeyXSDAARHZWHSAIM-UHFFFAOYSA-N
XLogP2.19
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]acetonitrile
CID 115131336
2-(1,3-benzodioxol-5-yl)-N-(methoxymethyl)-N-methylethanamine
CID 115258994
1-[[methyl-[2-(1-methylbenzimidazol-5-yl)ethyl]amino]methyl]cyclopropane-1-carbonitrile
CID 115242609
2-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylethanamine;ethane;ethene
CID 171532305
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070
2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile
CID 115131194
3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 115219608
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylpropan-1-amine
CID 143221337
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methylazetidin-3-amine
CID 117040773
1-[[methyl(propyl)amino]methyl]cyclopropane-1-carbonitrile
CID 115242046
2-(1,3-benzodioxol-5-yl)-N-methyl-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 115208449
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylethanamine
CID 117043729

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]methyl]cyclopropane-1-carbonitrile (CID 115242583) is 1-[[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]methyl]cyclopropane-1-carbonitrile is CN(CCc1ccc2c(c1)OCO2)CC1(C#N)CC1.
What is the InChIKey of 1-[[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]methyl]cyclopropane-1-carbonitrile?
The InChIKey is XSDAARHZWHSAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-17(10-15(9-16)5-6-15)7-4-12-2-3-13-14(8-12)19-11-18-13/h2-3,8H,4-7,10-11H2,1H3.
What are the key properties of 1-[[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]methyl]cyclopropane-1-carbonitrile?
1-[[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]methyl]cyclopropane-1-carbonitrile has a molecular weight of 258.32 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 115242583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).